Hi Manju,
This looks like an issue with your MPI implementation to me since I just tried it with mpich2-1.0.7 with 12 processors and it works fine. Have you applied all the bugfixes? Have you tried using a different version of mpi? What are the specs of the system you are using here? Compiler version, mpi version, etc etc.
Also, did you try running the test cases with a non-power of 2 thread count?
export DO_PARALLEL='mpirun -np 3'
make test.parallel
Also does it always fail with any thread count that is not a power of 2?
Note, the code uses a different method for doing communication of forces when the thread count is not a power of 2. This results in a reduction in performance so you may find that 12 threads is slower than 8 threads anyway. PMEMD does not have this limitation, you can use any thread count.
It is possible your mpi library has a bug in the specific method used for the non-power of 2 cpu count. Alternatively there could be a bug in the code since non-powers of 2 are rarely tested although I have not seen it crop up on other systems yet.
All the best
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Manjunath Sripadarao
> Sent: Wednesday, February 24, 2010 11:06 PM
> To: amber.ambermd.org
> Subject: [AMBER] Sander jac benchmark segfaults with non-power of two
> processors
>
> Hello,
> I am trying to run the jac sander (Amber 10) benchmark on 12 cores.
> I have compiled my code using the Intel compiler. The run finishes
> well for 1 2 4 8 16 processors. But for 12 and 24, it crashes with
> some strange error messages. I am posting the bench.jac.out below and
> also the intel compiler crash. Is this is a know issue ? Is there a
> fix for this ?
>
> The interesting thing is the run completes successfully everytime for
> power of two number of processors.
>
>
> Thanks,
> Manju
>
> ------------------------------------------ bench.jac.out
> ------------------------------------------
> APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
> using 5000.0 points per unit in tabled values
> TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
> | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
> | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
> ---------------------------------------------------
> | Local SIZE OF NONBOND LIST = 547535
> | TOTAL SIZE OF NONBOND LIST = 6381542
> vlimit exceeded for step 25; vmax = 11.5595
> vlimit exceeded for step 26; vmax = 11.3478
> vlimit exceeded for step 60; vmax = 13.5235
> vlimit exceeded for step 61; vmax = 13.3139
> vlimit exceeded for step 65; vmax = 10.0812
> vlimit exceeded for step 66; vmax = 17.9635
> vlimit exceeded for step 67; vmax = 16.4047
> vlimit exceeded for step 68; vmax = 14.9726
> vlimit exceeded for step 69; vmax = 13.3457
> vlimit exceeded for step 70; vmax = 17.4356
> vlimit exceeded for step 71; vmax = 16.1248
> vlimit exceeded for step 72; vmax = 14.4896
> vlimit exceeded for step 73; vmax = 15.6973
> vlimit exceeded for step 74; vmax = 23.5856
> vlimit exceeded for step 75; vmax = 18.9789
> vlimit exceeded for step 76; vmax = 14.1344
> vlimit exceeded for step 77; vmax = 14.0951
> vlimit exceeded for step 78; vmax = 13.2922
> vlimit exceeded for step 79; vmax = 14.3659
> vlimit exceeded for step 80; vmax = 19.7669
> vlimit exceeded for step 81; vmax = 13.7635
> vlimit exceeded for step 82; vmax = 12.4437
> vlimit exceeded for step 83; vmax = 13.8175
> vlimit exceeded for step 84; vmax = 14.3465
> vlimit exceeded for step 85; vmax = 16.7834
> vlimit exceeded for step 86; vmax = 14.7384
> vlimit exceeded for step 87; vmax = 11.5418
> vlimit exceeded for step 88; vmax = 11.1641
> vlimit exceeded for step 89; vmax = 10.5580
> vlimit exceeded for step 90; vmax = 12.2623
> vlimit exceeded for step 92; vmax = 10.0049
> vlimit exceeded for step 93; vmax = 11.5400
> vlimit exceeded for step 94; vmax = 10.5842
> vlimit exceeded for step 95; vmax = 10.4083
> vlimit exceeded for step 96; vmax = 10.7733
> vlimit exceeded for step 97; vmax = 15.2422
> vlimit exceeded for step 98; vmax = 14.9503
> vlimit exceeded for step 99; vmax = 13.0637
>
> NSTEP = 100 TIME(PS) = 6.100 TEMP(K) = 1612.58 PRESS =
> 0.0
> Etot = ************** EKtot = 77518.4413 EPtot =
> **************
> BOND = 61674.2539 ANGLE = 14705.7415 DIHED =
> 1298.9624
> 1-4 NB = 13097907.9333 1-4 EEL = 5755.2209 VDWAALS =
> **************
> EELEC = -78066.7879 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.1389E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 100; vmax = 14.8381
> vlimit exceeded for step 101; vmax = 10.9562
> vlimit exceeded for step 102; vmax = 11.7063
> vlimit exceeded for step 103; vmax = 12.4608
> vlimit exceeded for step 104; vmax = 13.3188
> vlimit exceeded for step 105; vmax = 11.1144
> vlimit exceeded for step 106; vmax = 11.1025
> vlimit exceeded for step 107; vmax = 11.4819
> vlimit exceeded for step 108; vmax = 11.2368
> vlimit exceeded for step 109; vmax = 10.5536
> vlimit exceeded for step 110; vmax = 10.8532
> vlimit exceeded for step 111; vmax = 10.5998
> vlimit exceeded for step 112; vmax = 10.6099
> vlimit exceeded for step 113; vmax = 12.1618
> vlimit exceeded for step 114; vmax = 11.7423
> vlimit exceeded for step 115; vmax = 11.0111
> vlimit exceeded for step 116; vmax = 11.4562
> vlimit exceeded for step 117; vmax = 10.4139
> vlimit exceeded for step 118; vmax = 11.2548
> vlimit exceeded for step 119; vmax = 13.0159
> vlimit exceeded for step 120; vmax = 11.0328
> vlimit exceeded for step 121; vmax = 10.6894
> vlimit exceeded for step 122; vmax = 10.5193
> vlimit exceeded for step 124; vmax = 11.5224
> vlimit exceeded for step 125; vmax = 11.7103
> vlimit exceeded for step 126; vmax = 10.7206
> vlimit exceeded for step 127; vmax = 10.9110
> vlimit exceeded for step 128; vmax = 10.3835
> vlimit exceeded for step 129; vmax = 11.4255
> vlimit exceeded for step 130; vmax = 10.7657
> vlimit exceeded for step 132; vmax = 10.3995
> vlimit exceeded for step 133; vmax = 11.0176
> vlimit exceeded for step 134; vmax = 4386.1820
> vlimit exceeded for step 135; vmax = 24.3785
> vlimit exceeded for step 136; vmax = 12.6653
> vlimit exceeded for step 137; vmax = 12.2848
> vlimit exceeded for step 138; vmax = 13.4319
> vlimit exceeded for step 139; vmax = 10.3571
> vlimit exceeded for step 140; vmax = 10.8193
> vlimit exceeded for step 141; vmax = 12.4374
> vlimit exceeded for step 142; vmax = 12.9326
> vlimit exceeded for step 143; vmax = 11.3545
> vlimit exceeded for step 144; vmax = 10.9839
> vlimit exceeded for step 145; vmax = 10.7773
> vlimit exceeded for step 146; vmax = 11.5957
> vlimit exceeded for step 147; vmax = 11.5495
> vlimit exceeded for step 148; vmax = 11.9527
> vlimit exceeded for step 149; vmax = 238.7454
> vlimit exceeded for step 150; vmax = 11.4781
> vlimit exceeded for step 151; vmax = 11.7944
> vlimit exceeded for step 152; vmax = 10.8530
> vlimit exceeded for step 153; vmax = 12.6568
> vlimit exceeded for step 154; vmax = 12.5655
> vlimit exceeded for step 155; vmax = 10.7765
> vlimit exceeded for step 157; vmax = 10.0141
> vlimit exceeded for step 158; vmax = 10.0673
> vlimit exceeded for step 159; vmax = 10.1369
> vlimit exceeded for step 160; vmax = 10.2355
> vlimit exceeded for step 161; vmax = 11.2454
> vlimit exceeded for step 162; vmax = 11.1727
> vlimit exceeded for step 163; vmax = 25.4348
> vlimit exceeded for step 164; vmax = 26.3765
> vlimit exceeded for step 165; vmax = 18.8458
> vlimit exceeded for step 166; vmax = 13.2965
> vlimit exceeded for step 167; vmax = 10.5783
> vlimit exceeded for step 168; vmax = 10.3634
> vlimit exceeded for step 169; vmax = 10.9838
> vlimit exceeded for step 170; vmax = 10.8494
> vlimit exceeded for step 171; vmax = 15.7954
> vlimit exceeded for step 172; vmax = 10.7912
> vlimit exceeded for step 173; vmax = 11.5359
> vlimit exceeded for step 174; vmax = 10.9012
> vlimit exceeded for step 175; vmax = 10.9348
> vlimit exceeded for step 176; vmax = 11.1607
> vlimit exceeded for step 177; vmax = 26.6013
> vlimit exceeded for step 178; vmax = 76.7210
> vlimit exceeded for step 179; vmax = 2928.3425
> vlimit exceeded for step 180; vmax = 41.8068
> vlimit exceeded for step 181; vmax = 10.5260
> vlimit exceeded for step 182; vmax = 10.6301
> vlimit exceeded for step 183; vmax = 10.2229
> vlimit exceeded for step 184; vmax = 11.3078
> vlimit exceeded for step 185; vmax = 10.9985
> vlimit exceeded for step 186; vmax = 13.0565
> vlimit exceeded for step 187; vmax = 15.2381
> vlimit exceeded for step 188; vmax = 161.7421
> vlimit exceeded for step 189; vmax = 14.1170
> vlimit exceeded for step 190; vmax = 13.8369
> vlimit exceeded for step 191; vmax = 16.4966
> vlimit exceeded for step 192; vmax = 17.2514
> vlimit exceeded for step 193; vmax = 13.7497
> vlimit exceeded for step 194; vmax = 12.4804
> vlimit exceeded for step 195; vmax = 12.8916
> vlimit exceeded for step 196; vmax = 12.3431
> vlimit exceeded for step 197; vmax = 12.9016
> vlimit exceeded for step 198; vmax = 12.6648
> vlimit exceeded for step 199; vmax = 13.5581
>
> NSTEP = 200 TIME(PS) = 6.200 TEMP(K) = 3776.24 PRESS =
> 0.0
> Etot = 742133888.4018 EKtot = 181528.3209 EPtot =
> 741952360.0809
> BOND = 399620.8625 ANGLE = 18144.3240 DIHED =
> 1859.3531
> 1-4 NB = 1346.7408 1-4 EEL = 5389.4067 VDWAALS =
> 741587502.3463
> EELEC = -61502.9526 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.2273E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 200; vmax = 13.8893
> vlimit exceeded for step 201; vmax = 12.3530
> vlimit exceeded for step 202; vmax = 12.4545
> vlimit exceeded for step 203; vmax = 10.9086
> vlimit exceeded for step 204; vmax = 11.1464
> vlimit exceeded for step 205; vmax = 10.5995
> vlimit exceeded for step 206; vmax = 11.2092
> vlimit exceeded for step 207; vmax = 12.3380
> vlimit exceeded for step 208; vmax = 10.6128
> vlimit exceeded for step 209; vmax = 13.5403
> vlimit exceeded for step 210; vmax = 69.4614
> vlimit exceeded for step 211; vmax = 13.4894
> vlimit exceeded for step 212; vmax = 13.8793
> vlimit exceeded for step 213; vmax = 15.2507
> vlimit exceeded for step 214; vmax = 12.1616
> vlimit exceeded for step 215; vmax = 10.7523
> vlimit exceeded for step 216; vmax = 11.5383
> vlimit exceeded for step 217; vmax = 11.8214
> vlimit exceeded for step 218; vmax = 10.7832
> vlimit exceeded for step 219; vmax = 13.1604
> vlimit exceeded for step 220; vmax = 13.8335
> vlimit exceeded for step 221; vmax = 13.1054
> vlimit exceeded for step 222; vmax = 12.4136
> vlimit exceeded for step 223; vmax = 11.5088
> vlimit exceeded for step 224; vmax = 10.0163
> vlimit exceeded for step 225; vmax = 10.4877
> vlimit exceeded for step 226; vmax = 11.3444
> vlimit exceeded for step 227; vmax = 11.0025
> vlimit exceeded for step 228; vmax = 10.6378
> vlimit exceeded for step 229; vmax = 10.4740
> vlimit exceeded for step 230; vmax = 10.2791
> vlimit exceeded for step 231; vmax = 10.0162
> vlimit exceeded for step 232; vmax = 10.0380
> vlimit exceeded for step 233; vmax = 14.4366
> vlimit exceeded for step 234; vmax = 12.9501
> vlimit exceeded for step 235; vmax = 12.8024
> vlimit exceeded for step 236; vmax = 11.5247
> vlimit exceeded for step 237; vmax = 10.9449
> vlimit exceeded for step 238; vmax = 10.5594
> vlimit exceeded for step 239; vmax = 12.5020
> vlimit exceeded for step 240; vmax = 14.8926
> vlimit exceeded for step 241; vmax = 12.3738
> vlimit exceeded for step 242; vmax = 12.9435
> vlimit exceeded for step 243; vmax = 10.6246
> vlimit exceeded for step 244; vmax = 12.8580
> vlimit exceeded for step 245; vmax = 12.8724
> vlimit exceeded for step 246; vmax = 12.9185
> vlimit exceeded for step 247; vmax = 11.2976
> vlimit exceeded for step 248; vmax = 11.8579
> vlimit exceeded for step 249; vmax = 11.4120
> vlimit exceeded for step 250; vmax = 11.6105
> vlimit exceeded for step 251; vmax = 10.6389
> vlimit exceeded for step 252; vmax = 10.5896
> vlimit exceeded for step 253; vmax = 11.4114
> vlimit exceeded for step 254; vmax = 10.2586
> vlimit exceeded for step 255; vmax = 12.0299
> vlimit exceeded for step 256; vmax = 11.1018
> vlimit exceeded for step 257; vmax = 11.9027
> vlimit exceeded for step 258; vmax = 12.6192
> vlimit exceeded for step 259; vmax = 12.9219
> vlimit exceeded for step 260; vmax = 11.8432
> vlimit exceeded for step 261; vmax = 10.6807
> vlimit exceeded for step 262; vmax = 10.5691
> vlimit exceeded for step 263; vmax = 11.6577
> vlimit exceeded for step 264; vmax = 12.3235
> vlimit exceeded for step 265; vmax = 11.5833
> vlimit exceeded for step 266; vmax = 12.8545
> vlimit exceeded for step 267; vmax = 11.1671
> vlimit exceeded for step 268; vmax = 11.3529
> vlimit exceeded for step 269; vmax = 13.6432
> vlimit exceeded for step 270; vmax = 14.2446
> vlimit exceeded for step 271; vmax = 13.0423
> vlimit exceeded for step 272; vmax = 12.1020
> vlimit exceeded for step 273; vmax = 10.5716
> vlimit exceeded for step 274; vmax = 10.4215
> vlimit exceeded for step 275; vmax = 11.2727
> vlimit exceeded for step 276; vmax = 11.7451
> vlimit exceeded for step 277; vmax = 11.2870
> vlimit exceeded for step 278; vmax = 11.9100
> vlimit exceeded for step 279; vmax = **********
> vlimit exceeded for step 280; vmax = **********
> vlimit exceeded for step 281; vmax = 1161.2822
> vlimit exceeded for step 282; vmax = 7863.4902
> vlimit exceeded for step 283; vmax = 172.8265
> vlimit exceeded for step 284; vmax = 204.0508
> vlimit exceeded for step 285; vmax = 188.4261
> vlimit exceeded for step 286; vmax = 140.2399
> vlimit exceeded for step 287; vmax = 87.4348
> vlimit exceeded for step 288; vmax = 47.7530
> vlimit exceeded for step 289; vmax = 24.0330
> vlimit exceeded for step 290; vmax = 16.5261
> vlimit exceeded for step 291; vmax = 89.3208
> vlimit exceeded for step 292; vmax = 54.2260
> vlimit exceeded for step 293; vmax = 27.2377
> vlimit exceeded for step 294; vmax = 37.8079
> vlimit exceeded for step 295; vmax = 24.7945
> vlimit exceeded for step 296; vmax = 12.8408
> vlimit exceeded for step 297; vmax = 12.6683
> vlimit exceeded for step 298; vmax = 12.6312
> vlimit exceeded for step 299; vmax = 11.9217
>
> NSTEP = 300 TIME(PS) = 6.300 TEMP(K) = 7914.23 PRESS =
> 0.0
> Etot = ************** EKtot = 380446.2689 EPtot =
> **************
> BOND = 1422016.5809 ANGLE = 21044.4085 DIHED =
> 2531.7948
> 1-4 NB = 934966731.6678 1-4 EEL = 5527.3814 VDWAALS =
> **************
> EELEC = -45759.4293 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.3529E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 300; vmax = 12.5383
> vlimit exceeded for step 301; vmax = 12.5775
> vlimit exceeded for step 302; vmax = 12.2865
> vlimit exceeded for step 303; vmax = 12.6028
> vlimit exceeded for step 304; vmax = 11.0136
> vlimit exceeded for step 305; vmax = 13.5345
> vlimit exceeded for step 306; vmax = 35.9255
> vlimit exceeded for step 307; vmax = 13.5224
> vlimit exceeded for step 308; vmax = 13.1140
> vlimit exceeded for step 309; vmax = 12.5553
> vlimit exceeded for step 310; vmax = 13.9359
> vlimit exceeded for step 311; vmax = 14.0762
> vlimit exceeded for step 312; vmax = 13.5352
> vlimit exceeded for step 313; vmax = 15.3198
> vlimit exceeded for step 314; vmax = 12.9769
> vlimit exceeded for step 315; vmax = 10872.5777
> vlimit exceeded for step 316; vmax = 346.2501
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> vlimit exceeded for step 319; vmax = 12.9131
> vlimit exceeded for step 320; vmax = 89.8060
> vlimit exceeded for step 321; vmax = 125.6374
> vlimit exceeded for step 322; vmax = 58.4366
> vlimit exceeded for step 323; vmax = 29.8672
> vlimit exceeded for step 324; vmax = 56.0631
> vlimit exceeded for step 325; vmax = 15.6565
> vlimit exceeded for step 326; vmax = 29.9789
> vlimit exceeded for step 327; vmax = 70.6293
> vlimit exceeded for step 328; vmax = 63.0138
> vlimit exceeded for step 329; vmax = 21.1927
> vlimit exceeded for step 330; vmax = 65.3820
> vlimit exceeded for step 331; vmax = 14.2688
> vlimit exceeded for step 332; vmax = 14.0529
> vlimit exceeded for step 333; vmax = 15.0708
> vlimit exceeded for step 334; vmax = 13.3509
> vlimit exceeded for step 335; vmax = 12.4861
> vlimit exceeded for step 336; vmax = 12.4019
> vlimit exceeded for step 337; vmax = 15.9568
> vlimit exceeded for step 338; vmax = 15.5257
> vlimit exceeded for step 339; vmax = 16.0563
> vlimit exceeded for step 340; vmax = 21.9424
> vlimit exceeded for step 341; vmax = 15.7865
> vlimit exceeded for step 342; vmax = **********
> vlimit exceeded for step 343; vmax = 1187.8780
> vlimit exceeded for step 344; vmax = 23.6320
> vlimit exceeded for step 345; vmax = 12.2882
> vlimit exceeded for step 346; vmax = 14.0373
> vlimit exceeded for step 347; vmax = 126.6886
> vlimit exceeded for step 348; vmax = 30.1721
> vlimit exceeded for step 349; vmax = 23.0442
> vlimit exceeded for step 350; vmax = 15.9791
> vlimit exceeded for step 351; vmax = 7399.4491
> vlimit exceeded for step 352; vmax = 42.7696
> vlimit exceeded for step 353; vmax = 13.9766
> vlimit exceeded for step 354; vmax = 2575.7296
> vlimit exceeded for step 355; vmax = 17.2380
> vlimit exceeded for step 356; vmax = 17.0448
> vlimit exceeded for step 357; vmax = 14.6407
> vlimit exceeded for step 358; vmax = 15.6134
> vlimit exceeded for step 359; vmax = 14.1809
> vlimit exceeded for step 360; vmax = 12876.6511
> vlimit exceeded for step 361; vmax = 19.2716
> vlimit exceeded for step 362; vmax = 14.4650
> vlimit exceeded for step 363; vmax = 95053.4520
> vlimit exceeded for step 364; vmax = 106.3528
> vlimit exceeded for step 365; vmax = 28.7144
> vlimit exceeded for step 366; vmax = 30.8122
> vlimit exceeded for step 367; vmax = 16.3315
> vlimit exceeded for step 368; vmax = 12.2183
> vlimit exceeded for step 369; vmax = **********
> vlimit exceeded for step 370; vmax = 494.1306
> vlimit exceeded for step 371; vmax = 22.8131
> vlimit exceeded for step 372; vmax = 1383.6613
> vlimit exceeded for step 373; vmax = 15.3979
> vlimit exceeded for step 374; vmax = 13.1479
> vlimit exceeded for step 375; vmax = 2143.0379
> vlimit exceeded for step 376; vmax = 42.5507
> vlimit exceeded for step 377; vmax = 13.5754
> vlimit exceeded for step 378; vmax = 18010.5653
> vlimit exceeded for step 379; vmax = 33.6581
> vlimit exceeded for step 380; vmax = 23.0439
> vlimit exceeded for step 381; vmax = 19.3733
> vlimit exceeded for step 382; vmax = 14.3382
> vlimit exceeded for step 383; vmax = 16.1452
> vlimit exceeded for step 384; vmax = 64.5346
> vlimit exceeded for step 385; vmax = 22.0115
> vlimit exceeded for step 386; vmax = 13.9618
> vlimit exceeded for step 387; vmax = 207.0609
> vlimit exceeded for step 388; vmax = 17.9271
> vlimit exceeded for step 389; vmax = 17.3624
> vlimit exceeded for step 390; vmax = 218.3934
> vlimit exceeded for step 391; vmax = 33.1857
> vlimit exceeded for step 392; vmax = 15.6477
> vlimit exceeded for step 393; vmax = 61.1533
> vlimit exceeded for step 394; vmax = 53.9515
> vlimit exceeded for step 395; vmax = 24.2662
> vlimit exceeded for step 396; vmax = 13.7736
> vlimit exceeded for step 397; vmax = 18.5208
> vlimit exceeded for step 398; vmax = 32.0840
> vlimit exceeded for step 399; vmax = 3941.0136
>
> NSTEP = 400 TIME(PS) = 6.400 TEMP(K) = 13478.20 PRESS =
> 0.0
> Etot = ************** EKtot = 647912.6927 EPtot =
> **************
> BOND = 4350263.0177 ANGLE = 33130.4042 DIHED =
> 4135.2949
> 1-4 NB = 7297.3676 1-4 EEL = 5031.2300 VDWAALS =
> **************
> EELEC = -34281.8713 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.3318E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 400; vmax = 53.8035
> vlimit exceeded for step 401; vmax = 43.3432
> vlimit exceeded for step 402; vmax = 18684.7264
> vlimit exceeded for step 403; vmax = 1434.3292
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> vlimit exceeded for step 406; vmax = 15.3847
> vlimit exceeded for step 407; vmax = 13.1193
> vlimit exceeded for step 408; vmax = **********
> vlimit exceeded for step 409; vmax = 379.2543
> vlimit exceeded for step 410; vmax = 23.3604
> vlimit exceeded for step 411; vmax = 17.1092
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> vlimit exceeded for step 414; vmax = 33.2480
> vlimit exceeded for step 415; vmax = 17.6482
> vlimit exceeded for step 416; vmax = 25.3164
> vlimit exceeded for step 417; vmax = **********
> vlimit exceeded for step 418; vmax = 316.7666
> vlimit exceeded for step 419; vmax = 37.2923
> vlimit exceeded for step 420; vmax = 127.0030
> vlimit exceeded for step 421; vmax = 206.9544
> vlimit exceeded for step 422; vmax = 65.5858
> vlimit exceeded for step 423; vmax = 45.6675
> vlimit exceeded for step 424; vmax = 17.4829
> vlimit exceeded for step 425; vmax = 14.0320
> vlimit exceeded for step 426; vmax = 10476.1792
> vlimit exceeded for step 427; vmax = 42.2912
> vlimit exceeded for step 428; vmax = 51.0859
> vlimit exceeded for step 429; vmax = **********
> vlimit exceeded for step 430; vmax = 155.6482
> vlimit exceeded for step 431; vmax = 22.5690
> vlimit exceeded for step 432; vmax = 4231.7577
> vlimit exceeded for step 433; vmax = 21.0849
> vlimit exceeded for step 434; vmax = 26.1832
> vlimit exceeded for step 435; vmax = 23.8933
> vlimit exceeded for step 436; vmax = 15.1101
> vlimit exceeded for step 437; vmax = 16.0342
> vlimit exceeded for step 438; vmax = 20.1820
> vlimit exceeded for step 439; vmax = 32.5956
> vlimit exceeded for step 440; vmax = 18.6359
> vlimit exceeded for step 441; vmax = **********
> vlimit exceeded for step 442; vmax = 167.5952
> vlimit exceeded for step 443; vmax = 53.0917
> vlimit exceeded for step 444; vmax = 68430.4067
> vlimit exceeded for step 445; vmax = 229.7331
> vlimit exceeded for step 446; vmax = 71.0219
> vlimit exceeded for step 447; vmax = **********
> vlimit exceeded for step 448; vmax = 1309.6105
> vlimit exceeded for step 449; vmax = 25.6451
> vlimit exceeded for step 450; vmax = 6020.7204
> vlimit exceeded for step 451; vmax = 81.2429
> vlimit exceeded for step 452; vmax = 22.9924
> vlimit exceeded for step 453; vmax = 93.0242
> vlimit exceeded for step 454; vmax = 29.2869
> vlimit exceeded for step 455; vmax = 26.2515
> vlimit exceeded for step 456; vmax = 1286.1457
> vlimit exceeded for step 457; vmax = 15.6425
> vlimit exceeded for step 458; vmax = 20.3761
> vlimit exceeded for step 459; vmax = 5287.3740
> vlimit exceeded for step 460; vmax = 76.6118
> vlimit exceeded for step 461; vmax = 187.1447
> vlimit exceeded for step 462; vmax = **********
> vlimit exceeded for step 463; vmax = 16500.3880
> vlimit exceeded for step 464; vmax = 83.5417
> vlimit exceeded for step 465; vmax = 2511.9959
> vlimit exceeded for step 466; vmax = 35.0939
> vlimit exceeded for step 467; vmax = 31.0452
> vlimit exceeded for step 468; vmax = 8447.5317
> vlimit exceeded for step 469; vmax = 639.1964
> vlimit exceeded for step 470; vmax = 34.4050
> vlimit exceeded for step 471; vmax = **********
> vlimit exceeded for step 472; vmax = 3268.1744
> vlimit exceeded for step 473; vmax = 37.9656
> vlimit exceeded for step 474; vmax = 5696.2044
> vlimit exceeded for step 475; vmax = 30.0347
> vlimit exceeded for step 476; vmax = 18.2534
> vlimit exceeded for step 477; vmax = 12935.4130
> vlimit exceeded for step 478; vmax = 53.4146
> vlimit exceeded for step 479; vmax = 67.5026
> vlimit exceeded for step 480; vmax = 408.0213
> vlimit exceeded for step 481; vmax = 37.4236
> vlimit exceeded for step 482; vmax = 13.8662
> vlimit exceeded for step 483; vmax = 79.3230
> vlimit exceeded for step 484; vmax = 55.9061
> vlimit exceeded for step 485; vmax = 45.0322
> vlimit exceeded for step 486; vmax = 9627.4372
> vlimit exceeded for step 487; vmax = 188.5637
> vlimit exceeded for step 488; vmax = 32.5486
> vlimit exceeded for step 489; vmax = 152.1791
> vlimit exceeded for step 490; vmax = 44.0231
> vlimit exceeded for step 491; vmax = 20.1697
> vlimit exceeded for step 492; vmax = **********
> vlimit exceeded for step 493; vmax = **********
> vlimit exceeded for step 494; vmax = **********
> vlimit exceeded for step 495; vmax = 265.9712
> vlimit exceeded for step 496; vmax = 22.8021
> vlimit exceeded for step 497; vmax = 27.6644
> vlimit exceeded for step 498; vmax = 1653.5634
> vlimit exceeded for step 499; vmax = 35.0761
>
> NSTEP = 500 TIME(PS) = 6.500 TEMP(K) = 21124.39 PRESS =
> 0.0
> Etot = ************** EKtot = 1015473.9565 EPtot =
> **************
> BOND = 7238137.7663 ANGLE = 43575.1710 DIHED =
> 5585.8431
> 1-4 NB = 102580.0226 1-4 EEL = 4686.0438 VDWAALS =
> **************
> EELEC = -31437.6013 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.5507E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 500; vmax = 18.4098
> vlimit exceeded for step 501; vmax = **********
> vlimit exceeded for step 502; vmax = 65.0948
> vlimit exceeded for step 503; vmax = 17.8051
> vlimit exceeded for step 504; vmax = 172.4260
> vlimit exceeded for step 505; vmax = 29.7891
> vlimit exceeded for step 506; vmax = 25.6460
> vlimit exceeded for step 507; vmax = 7346.6630
> vlimit exceeded for step 508; vmax = 59.6770
> vlimit exceeded for step 509; vmax = 28.0475
> vlimit exceeded for step 510; vmax = 11450.2331
> vlimit exceeded for step 511; vmax = 85.8170
> vlimit exceeded for step 512; vmax = 32.7148
> vlimit exceeded for step 513; vmax = 16308.0513
> vlimit exceeded for step 514; vmax = 513.1482
> vlimit exceeded for step 515; vmax = 144.0255
> vlimit exceeded for step 516; vmax = 341.2167
> vlimit exceeded for step 517; vmax = 93.5464
> vlimit exceeded for step 518; vmax = 109.0649
> vlimit exceeded for step 519; vmax = **********
> vlimit exceeded for step 520; vmax = 2802.0166
> vlimit exceeded for step 521; vmax = 92.3670
> vlimit exceeded for step 522; vmax = 43.5202
> vlimit exceeded for step 523; vmax = 20.9803
> vlimit exceeded for step 524; vmax = 18.7887
> vlimit exceeded for step 525; vmax = 1144.3837
> vlimit exceeded for step 526; vmax = 20.1763
> vlimit exceeded for step 527; vmax = 49.5021
> vlimit exceeded for step 528; vmax = 112.4781
> vlimit exceeded for step 529; vmax = 43.7262
> vlimit exceeded for step 530; vmax = 18.3031
> vlimit exceeded for step 531; vmax = 16.5618
> vlimit exceeded for step 532; vmax = 18.6667
> vlimit exceeded for step 533; vmax = 26.8920
> vlimit exceeded for step 534; vmax = 60683.5008
> vlimit exceeded for step 535; vmax = 261.5895
> vlimit exceeded for step 536; vmax = 18.5115
> vlimit exceeded for step 537; vmax = 19.3953
> vlimit exceeded for step 538; vmax = 22.7135
> vlimit exceeded for step 539; vmax = 16.3066
> vlimit exceeded for step 540; vmax = 16.6799
> vlimit exceeded for step 541; vmax = 35.6185
> vlimit exceeded for step 542; vmax = 19.1761
> vlimit exceeded for step 543; vmax = 284.5246
> vlimit exceeded for step 544; vmax = 18.1485
> vlimit exceeded for step 545; vmax = 15.9322
> vlimit exceeded for step 546; vmax = **********
> vlimit exceeded for step 547; vmax = 5917.5594
> vlimit exceeded for step 548; vmax = 285.8881
> vlimit exceeded for step 549; vmax = 306.8441
> vlimit exceeded for step 550; vmax = 16.6029
> vlimit exceeded for step 551; vmax = 55.0232
> vlimit exceeded for step 552; vmax = **********
> vlimit exceeded for step 553; vmax = 711.4032
> vlimit exceeded for step 554; vmax = 23.7561
> vlimit exceeded for step 555; vmax = 23.8933
> vlimit exceeded for step 556; vmax = 20.9059
> vlimit exceeded for step 557; vmax = 35.3453
> vlimit exceeded for step 558; vmax = 28.2513
> vlimit exceeded for step 559; vmax = 18.2527
> vlimit exceeded for step 560; vmax = 15.8477
> vlimit exceeded for step 561; vmax = 835.6340
> vlimit exceeded for step 562; vmax = 88.4602
> vlimit exceeded for step 563; vmax = 26.9196
> vlimit exceeded for step 564; vmax = 106.8348
> vlimit exceeded for step 565; vmax = 18.8005
> vlimit exceeded for step 566; vmax = 37.0565
> vlimit exceeded for step 567; vmax = 1014.7151
> vlimit exceeded for step 568; vmax = 23.6407
> vlimit exceeded for step 569; vmax = 17.9865
> vlimit exceeded for step 570; vmax = 33.5135
> vlimit exceeded for step 571; vmax = 17.1391
> vlimit exceeded for step 572; vmax = 20.3563
> vlimit exceeded for step 573; vmax = 150.9724
> vlimit exceeded for step 574; vmax = 20.5193
> vlimit exceeded for step 575; vmax = 18.2013
> vlimit exceeded for step 576; vmax = 52.4981
> vlimit exceeded for step 577; vmax = 16.3648
> vlimit exceeded for step 578; vmax = 24.7454
> vlimit exceeded for step 579; vmax = 10359.9882
> vlimit exceeded for step 580; vmax = 107.6496
> vlimit exceeded for step 581; vmax = 14.3290
> vlimit exceeded for step 582; vmax = 442.5523
> vlimit exceeded for step 583; vmax = 35.9078
> vlimit exceeded for step 584; vmax = 38.3030
> vlimit exceeded for step 585; vmax = 30.4074
> vlimit exceeded for step 586; vmax = 27.1517
> vlimit exceeded for step 587; vmax = 90.6668
> vlimit exceeded for step 588; vmax = 2177.0933
> vlimit exceeded for step 589; vmax = 219.2573
> vlimit exceeded for step 590; vmax = 17.1613
> vlimit exceeded for step 591; vmax = **********
> vlimit exceeded for step 592; vmax = 55.4478
> vlimit exceeded for step 593; vmax = 16.9661
> vlimit exceeded for step 594; vmax = **********
> vlimit exceeded for step 595; vmax = 75425.0949
> vlimit exceeded for step 596; vmax = 331.8118
> vlimit exceeded for step 597; vmax = 28.4314
> vlimit exceeded for step 598; vmax = 16.2963
> vlimit exceeded for step 599; vmax = 31.4762
>
> NSTEP = 600 TIME(PS) = 6.600 TEMP(K) = 29411.77 PRESS =
> 0.0
> Etot = ************** EKtot = 1413857.9827 EPtot =
> **************
> BOND = 13227213.7043 ANGLE = 47829.9611 DIHED =
> 5987.5660
> 1-4 NB = ************** 1-4 EEL = 4422.2950 VDWAALS =
> **************
> EELEC = -29083.3663 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.5174E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 600; vmax = 7090.0591
> vlimit exceeded for step 601; vmax = 126.7942
> vlimit exceeded for step 602; vmax = 21.3140
> vlimit exceeded for step 603; vmax = 5807.2946
> vlimit exceeded for step 604; vmax = 77.3272
> vlimit exceeded for step 605; vmax = 106.4620
> vlimit exceeded for step 606; vmax = 14345.1397
> vlimit exceeded for step 607; vmax = 27921.9339
> vlimit exceeded for step 608; vmax = 43.0351
> vlimit exceeded for step 609; vmax = 664.8508
> vlimit exceeded for step 610; vmax = 99.1505
> vlimit exceeded for step 611; vmax = 40.0245
> vlimit exceeded for step 612; vmax = 2218.7021
> vlimit exceeded for step 613; vmax = 93.7004
> vlimit exceeded for step 614; vmax = 1282.2477
> vlimit exceeded for step 615; vmax = 55.5127
> vlimit exceeded for step 616; vmax = 25.8418
> vlimit exceeded for step 617; vmax = 18259.9231
> vlimit exceeded for step 618; vmax = 106.7165
> vlimit exceeded for step 619; vmax = 19.1628
> vlimit exceeded for step 620; vmax = 8900.5361
> vlimit exceeded for step 621; vmax = 22.9201
> vlimit exceeded for step 622; vmax = 29.0100
> vlimit exceeded for step 623; vmax = 411.4659
> vlimit exceeded for step 624; vmax = 26.4146
> vlimit exceeded for step 625; vmax = 25.1114
> vlimit exceeded for step 626; vmax = 376.2972
> vlimit exceeded for step 627; vmax = 28.7039
> vlimit exceeded for step 628; vmax = 33.8010
> vlimit exceeded for step 629; vmax = 99925.5692
> vlimit exceeded for step 630; vmax = 107.8822
> vlimit exceeded for step 631; vmax = 16.4190
> vlimit exceeded for step 632; vmax = **********
> vlimit exceeded for step 633; vmax = 1572.2959
> vlimit exceeded for step 634; vmax = 23.6768
> vlimit exceeded for step 635; vmax = **********
> vlimit exceeded for step 636; vmax = 3350.6191
> vlimit exceeded for step 637; vmax = 117.1960
> vlimit exceeded for step 638; vmax = **********
> vlimit exceeded for step 639; vmax = 3005.5612
> vlimit exceeded for step 640; vmax = 35.0354
> vlimit exceeded for step 641; vmax = 12041.0332
> vlimit exceeded for step 642; vmax = 36.4254
> vlimit exceeded for step 643; vmax = 291.2537
> vlimit exceeded for step 644; vmax = 994.7982
> vlimit exceeded for step 645; vmax = 26.7148
> vlimit exceeded for step 646; vmax = 20.8499
> vlimit exceeded for step 647; vmax = **********
> vlimit exceeded for step 648; vmax = 418.0233
> vlimit exceeded for step 649; vmax = 4695.4589
> vlimit exceeded for step 650; vmax = 22.7950
> vlimit exceeded for step 651; vmax = 34.8045
> vlimit exceeded for step 652; vmax = **********
> vlimit exceeded for step 653; vmax = 93120.1707
> vlimit exceeded for step 654; vmax = 579.1167
> vlimit exceeded for step 655; vmax = 2153.3897
> vlimit exceeded for step 656; vmax = 31.5814
> vlimit exceeded for step 657; vmax = 31.5225
> vlimit exceeded for step 658; vmax = 2253.8127
> vlimit exceeded for step 659; vmax = 34.2472
> vlimit exceeded for step 660; vmax = 25.4685
> vlimit exceeded for step 661; vmax = 249.4368
> vlimit exceeded for step 662; vmax = 26.1691
> vlimit exceeded for step 663; vmax = 35.7092
> vlimit exceeded for step 664; vmax = **********
> vlimit exceeded for step 665; vmax = 792.3521
> vlimit exceeded for step 666; vmax = 31.2086
> vlimit exceeded for step 667; vmax = 22.9095
> vlimit exceeded for step 668; vmax = 18.7889
> vlimit exceeded for step 669; vmax = 34.2249
> vlimit exceeded for step 670; vmax = **********
> vlimit exceeded for step 671; vmax = 257.1283
> vlimit exceeded for step 672; vmax = 29.7819
> vlimit exceeded for step 673; vmax = 23.0200
> vlimit exceeded for step 674; vmax = 38.2617
> vlimit exceeded for step 675; vmax = 2441.5148
> vlimit exceeded for step 676; vmax = 24.3239
> vlimit exceeded for step 677; vmax = 177.3419
> vlimit exceeded for step 678; vmax = 7612.4011
> vlimit exceeded for step 679; vmax = 199.1318
> vlimit exceeded for step 680; vmax = 275.0606
> vlimit exceeded for step 681; vmax = 34.3781
> vlimit exceeded for step 682; vmax = 28.6433
> vlimit exceeded for step 683; vmax = 22.8185
> vlimit exceeded for step 684; vmax = 22.3446
> vlimit exceeded for step 685; vmax = 33.7424
> vlimit exceeded for step 686; vmax = 96.8590
> vlimit exceeded for step 687; vmax = 32.2112
> vlimit exceeded for step 688; vmax = 51.1781
> vlimit exceeded for step 689; vmax = 1732.0076
> vlimit exceeded for step 690; vmax = 42.3062
> vlimit exceeded for step 691; vmax = 85.9718
> vlimit exceeded for step 692; vmax = 67.6639
> vlimit exceeded for step 693; vmax = 20.6980
> vlimit exceeded for step 694; vmax = 15.7642
> vlimit exceeded for step 695; vmax = **********
> vlimit exceeded for step 696; vmax = 345.8875
> vlimit exceeded for step 697; vmax = 20.5460
> vlimit exceeded for step 698; vmax = 89064.2559
> vlimit exceeded for step 699; vmax = 476.2632
>
> NSTEP = 700 TIME(PS) = 6.700 TEMP(K) = 40945.64 PRESS =
> 0.0
> Etot = ************** EKtot = 1968304.4777 EPtot =
> **************
> BOND = 20285042.7488 ANGLE = 52400.5251 DIHED =
> 6512.7583
> 1-4 NB = 26307.0557 1-4 EEL = 3990.1133 VDWAALS =
> **************
> EELEC = -24975.3130 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.5065E-03
> ----------------------------------------------------------------------
> --------
>
> vlimit exceeded for step 700; vmax = 36.4469
> vlimit exceeded for step 701; vmax = 154.5306
> vlimit exceeded for step 702; vmax = 77.5077
> vlimit exceeded for step 703; vmax = 37.7962
> vlimit exceeded for step 704; vmax = 80.3157
> vlimit exceeded for step 705; vmax = 38.2562
> vlimit exceeded for step 706; vmax = 23.4212
> vlimit exceeded for step 707; vmax = 3648.9850
> vlimit exceeded for step 708; vmax = 142.5441
> vlimit exceeded for step 709; vmax = 78.0304
> vlimit exceeded for step 710; vmax = **********
> vlimit exceeded for step 711; vmax = 1049.8629
> vlimit exceeded for step 712; vmax = 29.1322
> vlimit exceeded for step 713; vmax = 53446.9026
> vlimit exceeded for step 714; vmax = 69.0780
> vlimit exceeded for step 715; vmax = 26.8870
> vlimit exceeded for step 716; vmax = **********
> vlimit exceeded for step 717; vmax = 105.0373
> vlimit exceeded for step 718; vmax = 30930.0899
> vlimit exceeded for step 719; vmax = 90.3837
> vlimit exceeded for step 720; vmax = 37.9402
> vlimit exceeded for step 721; vmax = **********
> vlimit exceeded for step 722; vmax = 1589.2113
> vlimit exceeded for step 723; vmax = 105.8968
> vlimit exceeded for step 724; vmax = **********
> vlimit exceeded for step 725; vmax = 12135.9838
> vlimit exceeded for step 726; vmax = 5794.9117
> vlimit exceeded for step 727; vmax = 94379.3891
> vlimit exceeded for step 728; vmax = 675.1493
> vlimit exceeded for step 729; vmax = 69.4557
> vlimit exceeded for step 730; vmax = **********
> vlimit exceeded for step 731; vmax = 35193.3538
> vlimit exceeded for step 732; vmax = 68.5663
> vlimit exceeded for step 733; vmax = **********
> vlimit exceeded for step 734; vmax = 661.8031
> vlimit exceeded for step 735; vmax = 36.1224
> vlimit exceeded for step 736; vmax = 26.7260
> vlimit exceeded for step 737; vmax = 34.7883
> vlimit exceeded for step 738; vmax = 36.4549
> vlimit exceeded for step 739; vmax = **********
> vlimit exceeded for step 740; vmax = 3588.8229
> vlimit exceeded for step 741; vmax = 21.6579
> vlimit exceeded for step 742; vmax = 2269.5124
> vlimit exceeded for step 743; vmax = 104.6347
> vlimit exceeded for step 744; vmax = 22.0947
> vlimit exceeded for step 745; vmax = 2377.1084
> vlimit exceeded for step 746; vmax = 156.6145
> vlimit exceeded for step 747; vmax = 30.6645
> vlimit exceeded for step 748; vmax = **********
> vlimit exceeded for step 749; vmax = 818.5228
> vlimit exceeded for step 750; vmax = 114.0430
> vlimit exceeded for step 751; vmax = 69673.2939
> vlimit exceeded for step 752; vmax = 375.7333
> vlimit exceeded for step 753; vmax = 490.2582
> vlimit exceeded for step 754; vmax = 644.6591
> vlimit exceeded for step 755; vmax = 32.2898
> vlimit exceeded for step 756; vmax = **********
> vlimit exceeded for step 757; vmax = 1828.1704
> vlimit exceeded for step 758; vmax = 32.4393
> vlimit exceeded for step 759; vmax = 55907.3249
> vlimit exceeded for step 760; vmax = 129.7278
> vlimit exceeded for step 761; vmax = 54.6207
> vlimit exceeded for step 762; vmax = 860.4225
> vlimit exceeded for step 763; vmax = 70.7220
> vlimit exceeded for step 764; vmax = 19.6891
> vlimit exceeded for step 765; vmax = 164.3677
> vlimit exceeded for step 766; vmax = 103.0456
> vlimit exceeded for step 767; vmax = 264.4603
> vlimit exceeded for step 768; vmax = **********
> vlimit exceeded for step 769; vmax = 245.5540
> vlimit exceeded for step 770; vmax = 46.6583
> vlimit exceeded for step 771; vmax = 4975.7779
> vlimit exceeded for step 772; vmax = 25.0014
> vlimit exceeded for step 773; vmax = 19.9656
> vlimit exceeded for step 774; vmax = **********
> vlimit exceeded for step 775; vmax = 2847.5585
> vlimit exceeded for step 776; vmax = 29.3345
> vlimit exceeded for step 777; vmax = 39.7631
> vlimit exceeded for step 778; vmax = 16.3728
> ----------------------------------- bench.jac.out
> --------------------------------------------
> --------------------------------- stderr ------------------------------
> ------
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line
> Source
> sander.MPI 0000000000519080 Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002AC304C32586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> MPI Application rank 8 exited before MPI_Finalize() with status 174
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> sander.MPI 0000000000564B53 Unknown Unknown
> Unknown
> sander.MPI 000000000055AFA2 Unknown Unknown
> Unknown
> sander.MPI 0000000000519E50 Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002B8EB31FFDA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002B8EB2850517 Unknown Unknown
> Unknown
> libmpi.so.1 00002B8EB285F002 Unknown Unknown
> Unknown
> libmpi.so.1 00002B8EB284345E Unknown Unknown
> Unknown
> plugin002_005_002 00002B8EB3C3F53B Unknown Unknown
> Unknown
> libmpi.so.1 00002B8EB28C34B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002B8EB28C314C Unknown Unknown
> Unknown
> libmpi.so.1 00002B8EB28DF05E Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002B40D953EDA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002B40D8B8F517 Unknown Unknown
> Unknown
> libmpi.so.1 00002B40D8B9E002 Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002B95CF6B5DA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED06517 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED15002 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CECF945E Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002AF3A60C0586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002B8EB3162586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> libmpi.so.1 00002B40D8B8245E Unknown Unknown
> Unknown
> plugin002_005_002 00002B40D9F7E53B Unknown Unknown
> Unknown
> libmpi.so.1 00002B40D8C024B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002B40D8C0214C Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002AB7B061DDA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFC6E517 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFC665D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFCCBE90 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFCCB319 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFC61F47 Unknown Unknown
> Unknown
> plugin002_005_002 00002AB7B105D893 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFCE14B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFCE114C Unknown Unknown
> Unknown
> libmpi.so.1 00002AB7AFCFD05E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002AB7B0580586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002AC304CCFDA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC304320517 Unknown Unknown
> Unknown
> plugin002_005_002 00002B95D00F553B Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED794B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED7914C Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED9505E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002B95CF618586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> libmpi.so.1 00002B40D8C1E05E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002B3BC5BEADA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC523B517 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC52335D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC5298E90 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC5298319 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC522EF47 Unknown Unknown
> Unknown
> plugin002_005_002 00002B3BC662A893 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC52AE4B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC52AE14C Unknown Unknown
> Unknown
> libmpi.so.1 00002B3BC52CA05E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002B3BC5B4D586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC3043185D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC30437DE90 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC30437D319 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC304313F47 Unknown Unknown
> Unknown
> plugin002_005_002 00002AC30570F893 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC3043934B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC30439314C Unknown Unknown
> Unknown
> libmpi.so.1 00002AC3043AF05E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002AC304C32586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002AAD58593DA7 Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002AC410727DA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FD78517 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FD705D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FDD5E90 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FDD5319 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FD6BF47 Unknown Unknown
> Unknown
> plugin002_005_002 00002AC411167893 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FDEB4B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FDEB14C Unknown Unknown
> Unknown
> libmpi.so.1 00002AC40FE0705E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002AC41068A586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002B40D94A1586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> Image PC Routine Line
> Source
> libc.so.6 00002B4862E05DA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002B4862456517 Unknown Unknown
> Unknown
> libmpi.so.1 00002B486244E5D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002B48624B3E90 Unknown Unknown
> Unknown
> libmpi.so.1 00002B48624B3319 Unknown Unknown
> Unknown
> libmpi.so.1 00002B4862449F47 Unknown Unknown
> Unknown
> plugin002_005_002 00002B4863845893 Unknown Unknown
> Unknown
> libmpi.so.1 00002B48624C94B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002B48624C914C Unknown Unknown
> Unknown
> libmpi.so.1 00002B48624E505E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002B4862D68586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> forrtl: error (78): process killed (SIGTERM)
> Image PC Routine Line
> Source
> libc.so.6 00002B95CF6B5DA7 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED06517 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CECFE5D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED63E90 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED63319 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CECF9F47 Unknown Unknown
> Unknown
> plugin002_005_002 00002B95D00F5893 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED794B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED7914C Unknown Unknown
> Unknown
> libmpi.so.1 00002B95CED9505E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002B95CF618586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57BE4517 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57BDC5D5 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57C41E90 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57C41319 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57BD7F47 Unknown Unknown
> Unknown
> plugin002_005_002 00002AAD58FD3893 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57C574B3 Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57C5714C Unknown Unknown
> Unknown
> libmpi.so.1 00002AAD57C7305E Unknown Unknown
> Unknown
> sander.MPI 0000000000517CCA Unknown Unknown
> Unknown
> sander.MPI 00000000007D2618 Unknown Unknown
> Unknown
> sander.MPI 00000000004F048A Unknown Unknown
> Unknown
> sander.MPI 00000000004BBE53 Unknown Unknown
> Unknown
> sander.MPI 00000000004B4CDE Unknown Unknown
> Unknown
> sander.MPI 0000000000404F1C Unknown Unknown
> Unknown
> libc.so.6 00002AAD584F6586 Unknown Unknown
> Unknown
> sander.MPI 0000000000404E19 Unknown Unknown
> Unknown
>
>
> -----------------------------------------------------------------------
> -----------------------
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
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http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 25 2010 - 10:00:04 PST
